A new single crystal of 1：1 salicylic acid-benzene azimide was determined and cha-racterized. It belongs to space group P21/n with a = 13.8085（13）, b = 5.3846（4）, c = 16.7063（13） A and β = 102.331（9）°. ...A new single crystal of 1：1 salicylic acid-benzene azimide was determined and cha-racterized. It belongs to space group P21/n with a = 13.8085（13）, b = 5.3846（4）, c = 16.7063（13） A and β = 102.331（9）°. Crystals of the title compound, C7H6O3·C6H5N3, were obtained by cocrys- tallization. FT-IR, Raman spectroscopy and TGA-DTA were applied to characterize the title compound as supplemental evidence to prove the formation of the crystal. Our work describes the solubility of the crystal by considering the equilibria between the crystal, components, and solution mixture.展开更多
Structural parameters of 36 fluorobenzene, chlorobenzene and bromobenzene compounds were computed at the B3LYP/6-31G^＊ level with DFT method. Based on the experimental data of aqueous solubility （–lgSw） and n-octa...Structural parameters of 36 fluorobenzene, chlorobenzene and bromobenzene compounds were computed at the B3LYP/6-31G^＊ level with DFT method. Based on the experimental data of aqueous solubility （–lgSw） and n-octanol/water partition coefficient （lgKow）, using the modified theoretical linear solvation energy relation （MTLSER） model, correlation equations that can predict –lgSw and lgKow were developed using structural parameters as theoretical descriptors. The correlation coefficients （r） of these equations are 0.9728 and 0.9967, respectively. These equations were further validated by variance inflation factors （VIF） and t-test methods and then used to predict –lgSw and lgKow values. By comparison, the correlation and predictive ability of our work are more advantageous than those calculated from valence molecular connectivity indices method and molecular topology index method.展开更多
采用共沉淀法制备了水溶性聚合物修饰的苯选择加氢制环己烯Ru-Zn催化剂,并用X射线衍射、透射电镜、X射线能量色散谱、X射线光电子能谱和氮气物理吸附等对加氢后催化剂进行了表征.结果表明,水溶性聚合物的种类和聚乙二醇-20000(PEG-20000...采用共沉淀法制备了水溶性聚合物修饰的苯选择加氢制环己烯Ru-Zn催化剂,并用X射线衍射、透射电镜、X射线能量色散谱、X射线光电子能谱和氮气物理吸附等对加氢后催化剂进行了表征.结果表明,水溶性聚合物的种类和聚乙二醇-20000(PEG-20000)的用量对Ru-Zn催化剂微晶尺寸有显著影响.在Zn SO4存在下,随着Ru-Zn催化剂Ru微晶尺寸增加,苯转化率降低,环己烯最高收率则呈火山型变化趋势.用0.4 g PEG-20000修饰的Ru-Zn催化剂[m(PEG-20000)∶m(Ru)=0.2]Ru的微晶尺寸为4.8 nm,环己烯最高收率为62.2%.Ru微晶尺寸影响催化剂表面的Zn/Ru原子比,进而影响Ru-Zn催化剂性能.展开更多
为了提高槲皮素的生物利用度以改善其抗肿瘤等活性,本论文根据其体内基本传递特性,利用前药原理成功设计合成了3个新型槲皮素磺酸酯衍生物(1,3～4),所有化合物的结构均经IR,MS,元素分析和1 H NMR等确证。对目标产物进行溶解度测定,发现...为了提高槲皮素的生物利用度以改善其抗肿瘤等活性,本论文根据其体内基本传递特性,利用前药原理成功设计合成了3个新型槲皮素磺酸酯衍生物(1,3～4),所有化合物的结构均经IR,MS,元素分析和1 H NMR等确证。对目标产物进行溶解度测定,发现三种目标化合物的脂溶性与水溶性均有显著的提高。展开更多
基金Supported by Sichuan Provincial Key Scientific and Technological Project (No. 05SG011-021-2)
文摘A new single crystal of 1：1 salicylic acid-benzene azimide was determined and cha-racterized. It belongs to space group P21/n with a = 13.8085（13）, b = 5.3846（4）, c = 16.7063（13） A and β = 102.331（9）°. Crystals of the title compound, C7H6O3·C6H5N3, were obtained by cocrys- tallization. FT-IR, Raman spectroscopy and TGA-DTA were applied to characterize the title compound as supplemental evidence to prove the formation of the crystal. Our work describes the solubility of the crystal by considering the equilibria between the crystal, components, and solution mixture.
基金Project supported by the 973 National Basic Research Program of China (2003CB415002)the Chinese Postdoctoral Science Foundation (No. 2003033486)
文摘Structural parameters of 36 fluorobenzene, chlorobenzene and bromobenzene compounds were computed at the B3LYP/6-31G^＊ level with DFT method. Based on the experimental data of aqueous solubility （–lgSw） and n-octanol/water partition coefficient （lgKow）, using the modified theoretical linear solvation energy relation （MTLSER） model, correlation equations that can predict –lgSw and lgKow were developed using structural parameters as theoretical descriptors. The correlation coefficients （r） of these equations are 0.9728 and 0.9967, respectively. These equations were further validated by variance inflation factors （VIF） and t-test methods and then used to predict –lgSw and lgKow values. By comparison, the correlation and predictive ability of our work are more advantageous than those calculated from valence molecular connectivity indices method and molecular topology index method.
文摘采用共沉淀法制备了水溶性聚合物修饰的苯选择加氢制环己烯Ru-Zn催化剂,并用X射线衍射、透射电镜、X射线能量色散谱、X射线光电子能谱和氮气物理吸附等对加氢后催化剂进行了表征.结果表明,水溶性聚合物的种类和聚乙二醇-20000(PEG-20000)的用量对Ru-Zn催化剂微晶尺寸有显著影响.在Zn SO4存在下,随着Ru-Zn催化剂Ru微晶尺寸增加,苯转化率降低,环己烯最高收率则呈火山型变化趋势.用0.4 g PEG-20000修饰的Ru-Zn催化剂[m(PEG-20000)∶m(Ru)=0.2]Ru的微晶尺寸为4.8 nm,环己烯最高收率为62.2%.Ru微晶尺寸影响催化剂表面的Zn/Ru原子比,进而影响Ru-Zn催化剂性能.
